GENERAL INFO

Title: 000232993
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/135706
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C7H8N2O4S
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -1078.84006723 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.4769 -1.5122 3.1917 4.3138

Quadrupole moment

XX YY ZZ XY XZ YZ
-111.0601 -86.4333 -89.0697 -5.4322 13.9925 0.1691

JOB |

Energies

Energy Value Units
SCF Done: -1078.84007186 Eh
Zero-point correction 0.149683 Eh
Thermal correction to Energy 0.163232 Eh
Thermal correction to Enthalpy 0.164176 Eh
Thermal correction to Gibbs Free Energy 0.108235 Eh
Sum of electronic and zero-point Energies -1078.690388 Eh
Sum of electronic and thermal Energies -1078.676840 Eh
Sum of electronic and thermal Enthalpies -1078.675896 Eh
Sum of electronic and thermal Free Energies -1078.731836 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
2.8366 -0.9959 3.0943 4.3143

Quadrupole moment

XX YY ZZ XY XZ YZ
-108.3715 -87.6087 -91.5054 -6.5318 15.2060 2.0207

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